From 6ec67e852e2b67f9c53d9a096d70426a25e9a29e Mon Sep 17 00:00:00 2001
From: Ilyes Batatia <48651863+ilyes319@users.noreply.github.com>
Date: Thu, 20 Nov 2025 15:38:25 +0000
Subject: [PATCH 1/6] add mace models

---
 mace.sh                             |  19 +++
 mace/README.md                      |  39 +++++
 mace/install.sh                     |  49 ++++++
 mace/pyproject.toml                 |  30 ++++
 mace/src/maceexttool/__init__.py    |   4 +
 mace/src/maceexttool/calculator.py  |  59 +++++++
 mace/src/maceexttool/client.py      |  69 +++++++++
 mace/src/maceexttool/common.py      | 229 ++++++++++++++++++++++++++++
 mace/src/maceexttool/server.py      |  95 ++++++++++++
 mace/src/maceexttool/standalone.py  | 100 ++++++++++++
 mace/test/H2O_goat_extclient.inp    |  10 ++
 mace/test/HF.engrad                 |  17 +++
 mace/test/HF.xyz                    |   5 +
 mace/test/HF_exttool.inp            |   6 +
 mace/test/HF_orca_ext.inp           |   9 ++
 mace/test/HF_orca_extclient.inp     |   9 ++
 mace/test/pid.txt                   |   1 +
 mace/test/run_tests.sh              |  64 ++++++++
 mace/test/s.out                     |   5 +
 mace/tests/conftest.py              |  11 ++
 mace/tests/test_mace_exttool.py     | 209 +++++++++++++++++++++++++
 mace/tests/test_mace_integration.py | 108 +++++++++++++
 maceclient.sh                       |  19 +++
 maceserver.sh                       |  21 +++
 24 files changed, 1187 insertions(+)
 create mode 100755 mace.sh
 create mode 100644 mace/README.md
 create mode 100755 mace/install.sh
 create mode 100644 mace/pyproject.toml
 create mode 100644 mace/src/maceexttool/__init__.py
 create mode 100644 mace/src/maceexttool/calculator.py
 create mode 100644 mace/src/maceexttool/client.py
 create mode 100644 mace/src/maceexttool/common.py
 create mode 100644 mace/src/maceexttool/server.py
 create mode 100644 mace/src/maceexttool/standalone.py
 create mode 100644 mace/test/H2O_goat_extclient.inp
 create mode 100644 mace/test/HF.engrad
 create mode 100644 mace/test/HF.xyz
 create mode 100644 mace/test/HF_exttool.inp
 create mode 100644 mace/test/HF_orca_ext.inp
 create mode 100644 mace/test/HF_orca_extclient.inp
 create mode 100644 mace/test/pid.txt
 create mode 100755 mace/test/run_tests.sh
 create mode 100644 mace/test/s.out
 create mode 100644 mace/tests/conftest.py
 create mode 100644 mace/tests/test_mace_exttool.py
 create mode 100644 mace/tests/test_mace_integration.py
 create mode 100755 maceclient.sh
 create mode 100755 maceserver.sh

diff --git a/mace.sh b/mace.sh
new file mode 100755
index 0000000..2267401
--- /dev/null
+++ b/mace.sh
@@ -0,0 +1,19 @@
+#!/bin/bash
+
+SCRIPT_PATH="$(dirname -- "${BASH_SOURCE[0]}")"
+src="${SCRIPT_PATH}/mace"
+venv="$src/.venv"
+
+need_setup=0
+if [ ! -d "$venv" ]; then
+  need_setup=1
+elif [ ! -x "$venv/bin/maceexttool" ]; then
+  need_setup=1
+fi
+
+if [ $need_setup -eq 1 ]; then
+  "$src"/install.sh
+fi
+
+source "$venv"/bin/activate
+maceexttool "$@"
diff --git a/mace/README.md b/mace/README.md
new file mode 100644
index 0000000..1cbaabd
--- /dev/null
+++ b/mace/README.md
@@ -0,0 +1,39 @@
+# MACE ExtTool for ORCA
+
+Wrapper around MACE calculators to use ORCA's `otool_external` interface. Mirrors the UMA tool interface with standalone and server–client modes.
+
+- Suites: `mace-mp` (Materials Project) and `mace-omol` (OMOL foundation model)
+- Extras: `dispersion` (MP only), `default_dtype` (`float32` or `float64`), optional `device`, and `head` for advanced MP heads.
+
+## Quick start
+
+- Standalone (single call per ORCA task):
+  - `./mace.sh -s mp -m medium-mpa-0 your_job_EXT.extinp.tmp`
+  - `./mace.sh -s omol your_job_EXT.extinp.tmp`
+
+- Server–client (faster for many calls in one ORCA job):
+  - Start: `./maceserver.sh -s mp -m medium-mpa-0 -n 2 -b 127.0.0.1:8888`
+  - Use in ORCA input: `progext ".../maceclient.sh"` (ORCA passes the temp input filepath)
+
+## Arguments
+
+Common:
+- `-s, --suite`: `mp` or `omol` (default: `omol`)
+- `-m, --model`: model spec or local path (MP: e.g. `medium-mpa-0`, `medium`, `small`; OMOL: `extra_large` or path)
+- `--default-dtype`: `float32` (MD speed) or `float64` (opt accuracy)
+- `--device`: `cpu`, `cuda`, etc.
+
+MP only:
+- `--dispersion`: enable D3 dispersion (off by default)
+- `--damping`, `--dispersion-xc`, `--dispersion-cutoff` advanced dispersion controls
+- `--head`: MACE head selection for multi-head variants
+
+Server:
+- `-b, --bind`: `host:port` (default: `127.0.0.1:8888`)
+- `-n, --nthreads`: number of threads per server
+
+## Install
+
+- `cd mace && ./install.sh`
+- This installs a venv, the wrapper, and tries to `pip install -e ../../mace` if the local MACE repo exists. Otherwise it relies on `mace-torch`.
+
diff --git a/mace/install.sh b/mace/install.sh
new file mode 100755
index 0000000..7e6153a
--- /dev/null
+++ b/mace/install.sh
@@ -0,0 +1,49 @@
+#!/usr/bin/env bash
+#!/usr/bin/env bash
+# Get the location of this script
+SCRIPT_PATH="$(dirname -- "${BASH_SOURCE[0]}")"
+# Name of the virtual environment
+VENV=.venv
+
+set -e
+
+cd "$SCRIPT_PATH"
+
+choose_python() {
+  for exe in python3.12 python3.11 python3.10 python3 python; do
+    if command -v "$exe" >/dev/null 2>&1; then
+      if "$exe" -c 'import sys; raise SystemExit(int(sys.version_info< (3,10)))'; then
+        echo "$exe"; return 0
+      fi
+    fi
+  done
+  echo ""; return 1
+}
+
+PYEXE="$(choose_python)" || {
+  echo "No suitable Python >=3.10 found to create venv. Please install Python 3.10+." >&2
+  exit 1
+}
+echo "Using Python interpreter: $PYEXE"
+
+# Reset venv
+rm -rf "$VENV" 2>/dev/null || true
+"$PYEXE" -m venv "$VENV"
+source "$VENV/bin/activate"
+
+# Ensure modern pip/setuptools for editable installs with pyproject
+python -m pip install --upgrade pip setuptools wheel
+
+# Install wrapper
+pip install -e .
+
+# Try to install local MACE if available; otherwise rely on dependency
+LOCAL_MACE_DIR="$(cd "$SCRIPT_PATH/../.." && pwd)/mace"
+if [ -d "$LOCAL_MACE_DIR" ]; then
+  echo "Installing local MACE from $LOCAL_MACE_DIR"
+  pip install -e "$LOCAL_MACE_DIR" || echo "Warning: failed to install local MACE; ensure mace-torch is available."
+else
+  echo "Local MACE repo not found. Using mace-torch from PyPI if available."
+fi
+
+echo "Setup complete. Activate venv with: source $SCRIPT_PATH/$VENV/bin/activate"
diff --git a/mace/pyproject.toml b/mace/pyproject.toml
new file mode 100644
index 0000000..1be550a
--- /dev/null
+++ b/mace/pyproject.toml
@@ -0,0 +1,30 @@
+[project]
+name = "maceexttool"
+version = "0.1.0"
+description = "MACE wrapper for ORCA's ExtTool interface (standalone/server-client)"
+requires-python = ">=3.10"
+dependencies = [
+    "ase>=3.22.1",
+    "Flask>=3,<4",
+    "numpy<3.0.0,>=1.24",
+    "requests>=2,<3",
+    "waitress>=3,<4",
+    # Prefer local install, but allow PyPI fallback if available
+    "mace-torch>=0.3.14",
+]
+
+[project.scripts]
+maceexttool = "maceexttool.standalone:main"
+maceserver = "maceexttool.server:main"
+maceclient = "maceexttool.client:main"
+
+[build-system]
+requires = ["setuptools", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools]
+package-dir = {"" = "src"}
+
+[tool.setuptools.packages.find]
+where = ["src"]
+
diff --git a/mace/src/maceexttool/__init__.py b/mace/src/maceexttool/__init__.py
new file mode 100644
index 0000000..f1f235b
--- /dev/null
+++ b/mace/src/maceexttool/__init__.py
@@ -0,0 +1,4 @@
+__all__ = [
+    "common",
+]
+
diff --git a/mace/src/maceexttool/calculator.py b/mace/src/maceexttool/calculator.py
new file mode 100644
index 0000000..28eb97c
--- /dev/null
+++ b/mace/src/maceexttool/calculator.py
@@ -0,0 +1,59 @@
+from __future__ import annotations
+
+from typing import Optional
+
+from ase import Atoms
+
+
+def init(
+    suite: str,
+    model: Optional[str] = None,
+    *,
+    device: str = "",
+    default_dtype: Optional[str] = None,
+    dispersion: bool = False,
+    damping: str = "bj",
+    dispersion_xc: str = "pbe",
+    dispersion_cutoff: Optional[float] = None,
+    head: Optional[str] = None,
+):
+    """Initialize a MACE calculator based on suite and options.
+
+    Returns an ASE calculator compatible object which can be attached to Atoms.
+    """
+    # Lazy import to avoid heavy deps at import-time
+    from mace.calculators.foundations_models import mace_mp, mace_omol
+    from ase import units
+
+    if suite == "mp":
+        kwargs = dict(
+            model=model,
+            device=device or ("cuda" if _torch_cuda_available() else "cpu"),
+            default_dtype=default_dtype or "float32",
+            dispersion=dispersion,
+            damping=damping,
+            dispersion_xc=dispersion_xc,
+            dispersion_cutoff=(dispersion_cutoff if dispersion_cutoff is not None else 40.0 * units.Bohr),
+        )
+        if head:
+            kwargs["head"] = head
+        calc = mace_mp(**kwargs)
+        return calc
+    elif suite == "omol":
+        calc = mace_omol(
+            model=model,
+            device=device or ("cuda" if _torch_cuda_available() else "cpu"),
+            default_dtype=default_dtype or "float64",
+        )
+        return calc
+    else:
+        raise ValueError(f"Unknown suite: {suite}. Expected 'mp' or 'omol'.")
+
+
+def _torch_cuda_available() -> bool:
+    try:
+        import torch  # type: ignore
+
+        return torch.cuda.is_available()
+    except Exception:
+        return False
diff --git a/mace/src/maceexttool/client.py b/mace/src/maceexttool/client.py
new file mode 100644
index 0000000..1b4edc1
--- /dev/null
+++ b/mace/src/maceexttool/client.py
@@ -0,0 +1,69 @@
+from __future__ import annotations
+
+import json
+import sys
+from argparse import Namespace
+from typing import Tuple
+
+import requests
+
+from maceexttool import common
+
+
+def submit_mace(server_url: str,
+                atom_types: list[str],
+                coordinates: list[tuple[float, float, float]],
+                charge: int,
+                mult: int,
+                nthreads: int) -> Tuple[float, list[float]]:
+    payload = {
+        "atom_types": atom_types,
+        "coordinates": coordinates,
+        "charge": charge,
+        "mult": mult,
+        "nthreads": nthreads,
+    }
+
+    try:
+        response = requests.post('http://' + server_url + "/calculate", json=payload)
+        response.raise_for_status()
+    except requests.exceptions.ConnectionError:
+        print("The server is probably not running.")
+        print("Please start the server with the maceserver.sh script.")
+        raise
+    except requests.exceptions.Timeout as timeout_err:
+        print("Request to MACE server timed out:", timeout_err)
+        raise
+
+    data = response.json()
+    return data['energy'], data['gradient']
+
+
+def run(arglist: list[str]):
+    args: Namespace = common.cli_parse(arglist, mode=common.RunMode.Client)
+
+    # read ORCA-generated input
+    xyzname, charge, mult, ncores, dograd = common.read_input(args.inputfile)
+    basename = xyzname.removesuffix(".xyz")
+    orca_engrad = basename + ".engrad"
+
+    atom_types, coordinates = common.read_xyzfile(xyzname)
+    natoms = len(atom_types)
+
+    energy, gradient = submit_mace(server_url=args.bind,
+                                  atom_types=atom_types,
+                                  coordinates=coordinates,
+                                  charge=charge,
+                                  mult=mult,
+                                  nthreads=ncores)
+
+    common.write_engrad(orca_engrad, natoms, energy, dograd, gradient)
+
+
+def main():
+    run(sys.argv[1:])
+
+
+if __name__ == '__main__':
+    main()
+
diff --git a/mace/src/maceexttool/common.py b/mace/src/maceexttool/common.py
new file mode 100644
index 0000000..b01738c
--- /dev/null
+++ b/mace/src/maceexttool/common.py
@@ -0,0 +1,229 @@
+#!/usr/bin/env python3
+
+from __future__ import annotations
+
+import subprocess
+from enum import StrEnum, auto
+from argparse import ArgumentParser, Namespace
+from pathlib import Path
+from typing import Iterable
+import os
+import socket
+import numpy as np
+from ase import Atoms
+
+
+# Energy and length conversion to atomic units (same as UMA)
+ENERGY_CONVERSION = {"eV": 27.21138625}
+LENGTH_CONVERSION = {"Ang": 0.529177210903}
+
+
+def strip_comments(s: str) -> str:
+    return s.split("#")[0].strip()
+
+
+def enforce_path_object(fname: str | Path) -> Path:
+    if isinstance(fname, str):
+        return Path(fname)
+    elif isinstance(fname, Path):
+        return fname
+    else:
+        raise TypeError("Input must be a string or a Path object.")
+
+
+def read_input(inpfile: str | Path) -> tuple[str, int, int, int, bool]:
+    inpfile = enforce_path_object(inpfile)
+    with inpfile.open() as f:
+        xyzname = strip_comments(f.readline())
+        charge = int(strip_comments(f.readline()))
+        mult = int(strip_comments(f.readline()))
+        ncores = int(strip_comments(f.readline()))
+        dograd = bool(int(strip_comments(f.readline())))
+    return xyzname, charge, mult, ncores, dograd
+
+
+def write_engrad(
+    outfile: str | Path,
+    natoms: int,
+    energy: float,
+    dograd: bool,
+    gradient: Iterable[float] = None,
+) -> None:
+    outfile = enforce_path_object(outfile)
+    with outfile.open("w") as f:
+        output = "#\n"
+        output += "# Number of atoms\n"
+        output += "#\n"
+        output += f"{natoms}\n"
+        output += "#\n"
+        output += "# Total energy [Eh]\n"
+        output += "#\n"
+        output += f"{energy:.12e}\n"
+        if dograd:
+            output += "#\n"
+            output += "# Gradient [Eh/Bohr] A1X, A1Y, A1Z, A2X, ...\n"
+            output += "#\n"
+            output += "\n".join(f"{g: .12e}" for g in gradient) + "\n"
+        f.write(output)
+
+
+def run_command(command: str | Path, outname: str | Path, *args: tuple[str, ...]) -> None:
+    command = enforce_path_object(command)
+    outname = enforce_path_object(outname)
+    with outname.open("w") as of:
+        try:
+            subprocess.run(
+                [command] + list(args), stdout=of, stderr=subprocess.STDOUT, check=True
+            )
+        except subprocess.CalledProcessError as err:
+            print(err)
+            exit(err.returncode)
+
+
+def clean_output(outfile: str | Path, namespace: str) -> None:
+    outfile = enforce_path_object(outfile)
+    with outfile.open() as f:
+        for line in f:
+            print(line, end="")
+    for f in Path(".").glob(namespace + "*"):
+        f.unlink()
+
+
+def read_xyzfile(xyzname: str | Path) -> tuple[list[str], list[tuple[float, float, float]]]:
+    atom_types: list[str] = []
+    coordinates: list[tuple[float, float, float]] = []
+    xyzname = enforce_path_object(xyzname)
+    with xyzname.open() as xyzf:
+        natoms = int(xyzf.readline().strip())
+        xyzf.readline()
+        for _ in range(natoms):
+            line = xyzf.readline()
+            if not line:
+                break
+            parts = line.split()
+            atom_types.append(parts[0])
+            coords = tuple(float(c) for c in parts[1:4])
+            coordinates.append(coords)
+    return atom_types, coordinates
+
+
+def process_output(atoms: Atoms) -> tuple[float, list[float]]:
+    """Convert ASE outputs (eV, Ang) to ORCA units (Eh, Eh/Bohr)."""
+    energy = atoms.get_potential_energy() / ENERGY_CONVERSION["eV"]
+    gradient: list[float] = []
+    try:
+        forces = atoms.get_forces()
+        fac = -LENGTH_CONVERSION["Ang"] / ENERGY_CONVERSION["eV"]
+        gradient = (fac * np.asarray(forces)).flatten().tolist()
+    except Exception:
+        pass
+    return energy, gradient
+
+
+class RunMode(StrEnum):
+    Server = auto()
+    Client = auto()
+    Standalone = auto()
+
+
+ProgName = {
+    RunMode.Server: "maceserver",
+    RunMode.Client: "maceclient",
+    RunMode.Standalone: "maceexttool",
+}
+
+
+def is_port_available(host: str, port: int) -> bool:
+    with socket.socket(socket.AF_INET, socket.SOCK_STREAM) as sock:
+        result = sock.connect_ex((host, port))
+        return result != 0
+
+
+def get_free_port() -> int:
+    with socket.socket(socket.AF_INET, socket.SOCK_STREAM) as sock:
+        sock.bind(("", 0))
+        return sock.getsockname()[1]
+
+
+def cli_parse(args: list[str], mode: RunMode) -> Namespace:
+    """Parse CLI for MACE wrapper; options differ slightly by mode."""
+    parser = ArgumentParser(
+        prog=ProgName[mode],
+        description=f'ORCA "external tool" interface for MACE calculations ({mode} mode)'
+    )
+
+    if mode in (RunMode.Standalone, RunMode.Client):
+        parser.add_argument("inputfile", help="ORCA-generated input file.")
+
+    # Common MACE options (for Standalone and Server)
+    if mode in (RunMode.Standalone, RunMode.Server):
+        parser.add_argument(
+            "-s", "--suite",
+            choices=["mp", "omol", "mace-mp", "mace-omol"],
+            default="omol",
+            help="Select MACE suite: mp/mace-mp or omol/mace-omol. Default: omol"
+        )
+        parser.add_argument(
+            "-m", "--model",
+            type=str,
+            default=None,
+            help="Model spec or local path. MP: small/medium/large/medium-mpa-0/... OMOL: extra_large or path."
+        )
+        parser.add_argument(
+            "--default-dtype",
+            choices=["float32", "float64"],
+            default=None,
+            help="Default float precision (recommended: float64 for opt, float32 for MD)."
+        )
+        parser.add_argument(
+            "--device",
+            type=str,
+            default="",
+            help="Device string for torch/ASE calculator (e.g., cuda, cpu)."
+        )
+        # MP-specific extras
+        parser.add_argument(
+            "--dispersion",
+            action="store_true",
+            help="Enable D3 dispersion (MP suite only)."
+        )
+        parser.add_argument("--damping", type=str, default="bj",
+                            help="D3 damping (zero,bj,zerom,bjm). MP only.")
+        parser.add_argument("--dispersion-xc", type=str, default="pbe",
+                            help="XC functional for D3. MP only.")
+        parser.add_argument("--dispersion-cutoff", type=float, default=None,
+                            help="Cutoff radius for D3 in Bohr (default: 40 Bohr). MP only.")
+        parser.add_argument("--head", type=str, default=None,
+                            help="Advanced: select MACE head (MP only).")
+
+    if mode in RunMode.Server:
+        parser.add_argument(
+            "-b", "--bind", metavar="hostname:port", default="127.0.0.1:8888",
+            help="Server bind address and port. Default: 127.0.0.1:8888."
+        )
+    if mode is RunMode.Client:
+        default_bind = os.getenv("MACE_BIND", "127.0.0.1:8888")
+        parser.add_argument(
+            "-b", "--bind", metavar="hostname:port", default=default_bind,
+            help="Server bind address and port."
+        )
+    if mode is RunMode.Server:
+        parser.add_argument("-n", "--nthreads", metavar="N", type=int, default=1,
+                            help="Number of threads to use. Default: 1")
+
+    parsed = parser.parse_args(args)
+
+    if mode is RunMode.Server:
+        try:
+            host, port = parsed.bind.split(":")
+            port = int(port)
+        except ValueError:
+            parser.error("Invalid --bind format. Use host:port")
+        if not is_port_available(host, port):
+            print(f"Port {port} on {host} is already in use. Selecting a free one...")
+            port = get_free_port()
+            parsed.bind = f"{host}:{port}"
+            os.system(f"export MACE_BIND={host}:{port}")
+            print(f"Using new port: {parsed.bind}")
+
+    return parsed
diff --git a/mace/src/maceexttool/server.py b/mace/src/maceexttool/server.py
new file mode 100644
index 0000000..8422616
--- /dev/null
+++ b/mace/src/maceexttool/server.py
@@ -0,0 +1,95 @@
+from __future__ import annotations
+
+import logging
+import threading
+import sys
+from typing import Callable
+
+import torch
+from flask import Flask, request, jsonify
+from ase import Atoms
+
+from maceexttool import common, calculator
+
+app = Flask('maceserver')
+
+# Global configuration chosen at server startup
+_suite: str = 'omol'
+_model: str | None = None
+_default_dtype: str | None = None
+_device: str = ''
+_dispersion: bool = False
+_damping: str = 'bj'
+_dispersion_xc: str = 'pbe'
+_dispersion_cutoff: float | None = None
+_head: str | None = None
+
+# One calculator per server thread
+calculators: dict[int | Callable] = {}
+
+
+@app.route('/calculate', methods=['POST'])
+def run_mace():
+    input = request.get_json()
+
+    atoms = Atoms(symbols=input["atom_types"], positions=input["coordinates"])
+    atoms.info = {"charge": input["charge"], "spin": input["mult"]}
+
+    nthreads = input.get('nthreads', 1)
+    torch.set_num_threads(nthreads)
+
+    thread_id = threading.get_ident()
+    global calculators
+    if thread_id not in calculators:
+        calculators[thread_id] = calculator.init(
+            suite=_suite,
+            model=_model,
+            device=_device,
+            default_dtype=_default_dtype,
+            dispersion=_dispersion,
+            damping=_damping,
+            dispersion_xc=_dispersion_xc,
+            dispersion_cutoff=_dispersion_cutoff,
+            head=_head,
+        )
+    calc = calculators[thread_id]
+    atoms.calc = calc
+
+    energy, gradient = common.process_output(atoms)
+    return jsonify({'energy': energy, 'gradient': gradient})
+
+
+def run(arglist: list[str]):
+    args = common.cli_parse(arglist, mode=common.RunMode.Server)
+
+    global _suite, _model, _default_dtype, _device, _dispersion, _damping, _dispersion_xc, _dispersion_cutoff, _head
+    _suite = args.suite
+    if _suite.startswith("mace-"):
+        _suite = _suite.split("-", 1)[1]
+    _model = args.model
+    _default_dtype = args.default_dtype or ("float64" if _suite == "omol" else "float32")
+    _device = args.device
+    _dispersion = bool(args.dispersion)
+    _damping = args.damping
+    _dispersion_xc = args.dispersion_xc
+    _dispersion_cutoff = args.dispersion_cutoff
+    _head = args.head
+
+    # Try waitress; fallback to Flask dev server for testing if waitress missing
+    try:
+        import waitress  # type: ignore
+        logger = logging.getLogger('waitress')
+        logger.setLevel(logging.INFO)
+        waitress.serve(app, listen=args.bind, threads=args.nthreads)
+    except Exception:
+        host, port = args.bind.split(":")
+        port = int(port)
+        app.run(host=host, port=port, threaded=True)
+
+
+def main():
+    run(sys.argv[1:])
+
+
+if __name__ == '__main__':
+    main()
diff --git a/mace/src/maceexttool/standalone.py b/mace/src/maceexttool/standalone.py
new file mode 100644
index 0000000..35de2b1
--- /dev/null
+++ b/mace/src/maceexttool/standalone.py
@@ -0,0 +1,100 @@
+#!/usr/bin/env python3
+
+from __future__ import annotations
+
+import sys
+import time
+
+import torch
+from ase import Atoms
+
+from maceexttool import common, calculator
+
+
+def run_mace(
+    atom_types: list[str],
+    coordinates: list[tuple[float, float, float]],
+    charge: int,
+    mult: int,
+    suite: str,
+    model: str | None,
+    dograd: bool,
+    nthreads: int,
+    default_dtype: str | None,
+    device: str,
+    dispersion: bool,
+    damping: str,
+    dispersion_xc: str,
+    dispersion_cutoff: float | None,
+    head: str | None,
+) -> tuple[float, list[float]]:
+    """Run a MACE calculation and return energy and gradient in ORCA units."""
+    calc = calculator.init(
+        suite=suite,
+        model=model,
+        device=device,
+        default_dtype=default_dtype,
+        dispersion=dispersion,
+        damping=damping,
+        dispersion_xc=dispersion_xc,
+        dispersion_cutoff=dispersion_cutoff,
+        head=head,
+    )
+
+    torch.set_num_threads(nthreads)
+
+    atoms = Atoms(symbols=atom_types, positions=coordinates)
+    atoms.info = {"charge": charge, "spin": mult}
+    atoms.calc = calc
+
+    return common.process_output(atoms)
+
+
+def run(arglist: list[str]):
+    args = common.cli_parse(arglist, mode=common.RunMode.Standalone)
+
+    # Canonicalize suite and set defaults
+    suite = args.suite
+    if suite.startswith("mace-"):
+        suite = suite.split("-", 1)[1]
+    default_dtype = args.default_dtype
+    if default_dtype is None:
+        default_dtype = "float64" if suite == "omol" else "float32"
+
+    # read ORCA input
+    xyzname, charge, mult, ncores, dograd = common.read_input(args.inputfile)
+    basename = xyzname.removesuffix(".xyz")
+    orca_engrad = basename + ".engrad"
+
+    atom_types, coordinates = common.read_xyzfile(xyzname)
+    natoms = len(atom_types)
+
+    start_time = time.perf_counter()
+    energy, gradient = run_mace(
+        atom_types=atom_types,
+        coordinates=coordinates,
+        charge=charge,
+        mult=mult,
+        suite=suite,
+        model=args.model,
+        dograd=dograd,
+        nthreads=ncores,
+        default_dtype=default_dtype,
+        device=args.device,
+        dispersion=args.dispersion,
+        damping=args.damping,
+        dispersion_xc=args.dispersion_xc,
+        dispersion_cutoff=args.dispersion_cutoff,
+        head=args.head,
+    )
+
+    common.write_engrad(orca_engrad, natoms, energy, dograd, gradient)
+    print("Total time:  {:6.3f} seconds".format(time.perf_counter() - start_time))
+
+
+def main():
+    run(sys.argv[1:])
+
+
+if __name__ == "__main__":
+    main()
diff --git a/mace/test/H2O_goat_extclient.inp b/mace/test/H2O_goat_extclient.inp
new file mode 100644
index 0000000..d20336d
--- /dev/null
+++ b/mace/test/H2O_goat_extclient.inp
@@ -0,0 +1,10 @@
+! extopt goat pal4
+%method
+  progext "../../maceclient.sh"
+end
+*xyz 0 1
+  O  0.000000  0.000000  0.000000
+  H  0.000000  0.000000  0.960000
+  H  0.000000  0.750000 -0.240000
+*
+
diff --git a/mace/test/HF.engrad b/mace/test/HF.engrad
new file mode 100644
index 0000000..daeb669
--- /dev/null
+++ b/mace/test/HF.engrad
@@ -0,0 +1,17 @@
+#
+# Number of atoms
+#
+2
+#
+# Total energy [Eh]
+#
+-1.004614677992e+02
+#
+# Gradient [Eh/Bohr] A1X, A1Y, A1Z, A2X, ...
+#
+-0.000000000000e+00
+-0.000000000000e+00
+ 2.938162452069e-02
+-0.000000000000e+00
+-0.000000000000e+00
+-2.938162452069e-02
diff --git a/mace/test/HF.xyz b/mace/test/HF.xyz
new file mode 100644
index 0000000..e6c48e8
--- /dev/null
+++ b/mace/test/HF.xyz
@@ -0,0 +1,5 @@
+2
+
+H 0 0 0
+F 0 0 0.9
+
diff --git a/mace/test/HF_exttool.inp b/mace/test/HF_exttool.inp
new file mode 100644
index 0000000..b9dd279
--- /dev/null
+++ b/mace/test/HF_exttool.inp
@@ -0,0 +1,6 @@
+HF.xyz
+0
+1
+1
+1
+
diff --git a/mace/test/HF_orca_ext.inp b/mace/test/HF_orca_ext.inp
new file mode 100644
index 0000000..6c21cb7
--- /dev/null
+++ b/mace/test/HF_orca_ext.inp
@@ -0,0 +1,9 @@
+! extopt opt
+%method
+  progext "../../mace.sh"
+end
+*xyz 0 1
+  H 0 0 0
+  F 0 0 0.9
+*
+
diff --git a/mace/test/HF_orca_extclient.inp b/mace/test/HF_orca_extclient.inp
new file mode 100644
index 0000000..ab127ef
--- /dev/null
+++ b/mace/test/HF_orca_extclient.inp
@@ -0,0 +1,9 @@
+! extopt opt
+%method
+  progext "../../maceclient.sh"
+end
+*xyz 0 1
+  H 0 0 0
+  F 0 0 0.9
+*
+
diff --git a/mace/test/pid.txt b/mace/test/pid.txt
new file mode 100644
index 0000000..3a0fbc2
--- /dev/null
+++ b/mace/test/pid.txt
@@ -0,0 +1 @@
+25378
diff --git a/mace/test/run_tests.sh b/mace/test/run_tests.sh
new file mode 100755
index 0000000..609ee37
--- /dev/null
+++ b/mace/test/run_tests.sh
@@ -0,0 +1,64 @@
+#!/bin/bash
+
+# Direct execution of standalone wrapper script
+echo "These tests might take a few minutes."
+echo "To check the progress, please see the respective outputs."
+cmd="../../mace.sh HF_exttool.inp > HF_exttool.out"
+echo "Test command: ${cmd}"
+eval $cmd
+
+# Check if ORCA is available; if not, skip ORCA-based tests
+if ! command -v orca >/dev/null 2>&1 ; then
+  echo "ORCA not found in PATH. Skipping ORCA-based tests (orca_ext, client, GOAT)."
+  exit 0
+fi
+
+# Execution of standalone wrapper script via ORCA optimization
+cmd="$(which orca) HF_orca_ext.inp > HF_orca_ext.out"
+echo "Test command: ${cmd}"
+eval $cmd
+
+# Server/client test via ORCA
+# - function that kills the server on exit
+killserver(){
+  cmd="killall maceserver"
+  echo "Stopping server: ${cmd}"
+  eval $cmd
+}
+trap "killserver; exit" INT TERM EXIT
+# - start the server
+sf=HF_orca_extclient.serverout
+cmd="../../maceserver.sh > $sf 2>&1 &"
+echo "Starting server: ${cmd}"
+eval $cmd
+# - initialize the output file
+of=HF_orca_extclient.out
+> $of
+# - wait for the server to start
+WAITED=0
+while [ -z "$(grep -E "Serving|Running on" $sf)" ]; do echo "Waiting for server" >> $of; sleep 1s; WAITED=$((WAITED+1)); if [ $WAITED -gt 30 ]; then echo "Timeout waiting for server" >> $of; break; fi; done
+# - start the ORCA job
+cmd="$(which orca) HF_orca_extclient.inp >> $of"
+echo "Test command: ${cmd}"
+eval $cmd
+
+# stop the server between tests
+killall maceserver || true
+
+# Parallel server/client GOAT test
+# - start the server (4 threads)
+sf=H2O_goat_extclient.serverout
+cmd="../../maceserver.sh -n 4 > $sf 2>&1 &"
+echo "Starting server: ${cmd}"
+eval $cmd
+# - initialize the output file
+of=H2O_goat_extclient.out
+> $of
+# - wait for the server to start
+WAITED=0
+while [ -z "$(grep -E "Serving|Running on" $sf)" ]; do echo "Waiting for server" >> $of; sleep 1s; WAITED=$((WAITED+1)); if [ $WAITED -gt 30 ]; then echo "Timeout waiting for server" >> $of; break; fi; done
+# - start the ORCA job
+cmd="$(which orca) H2O_goat_extclient.inp >> $of"
+echo "Test command: ${cmd}"
+eval $cmd
+
diff --git a/mace/test/s.out b/mace/test/s.out
new file mode 100644
index 0000000..92a9125
--- /dev/null
+++ b/mace/test/s.out
@@ -0,0 +1,5 @@
+MACESERVER_PID: 25381
+INFO:waitress:Serving on http://127.0.0.1:64207/Users/Lilyes/Documents/GitHub/orca-external-tools/mace/.venv/lib/python3.12/site-packages/e3nn/o3/_wigner.py:10: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.
+  _Jd, _W3j_flat, _W3j_indices = torch.load(os.path.join(os.path.dirname(__file__), 'constants.pt'))
+/Users/Lilyes/Documents/GitHub/orca-external-tools/mace/.venv/lib/python3.12/site-packages/mace/calculators/mace.py:197: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.
+  torch.load(f=model_path, map_location=device)
diff --git a/mace/tests/conftest.py b/mace/tests/conftest.py
new file mode 100644
index 0000000..38fcb0e
--- /dev/null
+++ b/mace/tests/conftest.py
@@ -0,0 +1,11 @@
+import os
+import sys
+from pathlib import Path
+
+
+# Ensure local src is importable as maceexttool
+SRC = Path(__file__).resolve().parents[1] / "src"
+if str(SRC) not in sys.path:
+    sys.path.insert(0, str(SRC))
+
+# No dummy calculator: use real MACE in integration tests
diff --git a/mace/tests/test_mace_exttool.py b/mace/tests/test_mace_exttool.py
new file mode 100644
index 0000000..e4e203a
--- /dev/null
+++ b/mace/tests/test_mace_exttool.py
@@ -0,0 +1,209 @@
+import io
+import os
+from pathlib import Path
+
+import numpy as np
+import pytest
+from ase import Atoms
+from ase.calculators.calculator import Calculator, all_changes
+
+
+EV_TO_EH = 1.0 / 27.21138625
+ANG_TO_BOHR = 0.529177210903
+FORCE_TO_GRAD = -ANG_TO_BOHR / 27.21138625
+
+
+class DummyCalc(Calculator):
+    implemented_properties = ["energy", "forces"]
+
+    def __init__(self, energy_eV: float, forces_eVA: np.ndarray):
+        super().__init__()
+        self._energy = float(energy_eV)
+        self._forces = np.array(forces_eVA, dtype=float)
+
+    def calculate(self, atoms=None, properties=("energy", "forces"), system_changes=all_changes):
+        super().calculate(atoms, properties, system_changes)
+        self.results["energy"] = self._energy
+        self.results["forces"] = self._forces
+
+
+def write_extinp(tmpdir: Path, name: str, symbols: list[str], coords: list[tuple[float, float, float]], charge=0, mult=1, ncores=1, dograd=1) -> Path:
+    xyz = tmpdir / f"{name}_EXT.xyz"
+    with xyz.open("w") as fh:
+        fh.write(f"{len(symbols)}\n")
+        fh.write("generated by test\n")
+        for s, (x, y, z) in zip(symbols, coords):
+            fh.write(f"{s} {x} {y} {z}\n")
+
+    extinp = tmpdir / f"{name}_EXT.extinp.tmp"
+    with extinp.open("w") as fh:
+        fh.write(str(xyz) + "\n")
+        fh.write(str(charge) + "\n")
+        fh.write(str(mult) + "\n")
+        fh.write(str(ncores) + "\n")
+        fh.write(str(dograd) + "\n")
+    return extinp
+
+
+def read_engrad(path: Path):
+    with path.open() as fh:
+        lines = [l.strip() for l in fh.readlines()]
+    # lines structure: comments + natoms + comments + energy + [grad]
+    # find the first numeric after the "Total energy" header
+    energy_idx = None
+    for i, l in enumerate(lines):
+        if l.startswith("# Total energy"):
+            energy_idx = i + 2  # next non-comment is energy line
+            break
+    assert energy_idx is not None
+    energy = float(lines[energy_idx])
+    # gradient lines are all numeric after the gradient header
+    grad = []
+    grad_header_idx = None
+    for i, l in enumerate(lines):
+        if l.startswith("# Gradient"):
+            grad_header_idx = i + 2
+            break
+    if grad_header_idx is not None:
+        for l in lines[grad_header_idx:]:
+            if not l or l.startswith("#"):
+                break
+            grad.append(float(l))
+    return energy, grad
+
+
+def test_standalone_omol_basic(tmp_path, monkeypatch):
+    from maceexttool import standalone
+
+    # One H2 molecule; energy 1 eV, zero forces
+    extinp = write_extinp(tmp_path, "h2", ["H", "H"], [(0, 0, 0), (0, 0, 0.75)])
+
+    def fake_init(**kwargs):
+        # energy in eV; forces in eV/Ang
+        return DummyCalc(energy_eV=1.0, forces_eVA=np.zeros((2, 3)))
+
+    monkeypatch.setattr("maceexttool.calculator.init", lambda **kwargs: fake_init(**kwargs))
+
+    standalone.run(["-s", "omol", str(extinp)])
+
+    engrad = Path(str(extinp).replace(".extinp.tmp", ".engrad")).with_suffix(".engrad")
+    energy, grad = read_engrad(engrad)
+    assert pytest.approx(1.0 * EV_TO_EH, rel=1e-8) == energy
+    assert all(abs(g) < 1e-15 for g in grad)
+
+
+def test_standalone_mp_extras_and_defaults(tmp_path, monkeypatch):
+    from maceexttool import standalone
+
+    extinp = write_extinp(tmp_path, "h1", ["H"], [(0, 0, 0)])
+
+    calls = {}
+
+    def rec_init(**kwargs):
+        calls.update(kwargs)
+        # one-atom, unit forces
+        return DummyCalc(energy_eV=2.0, forces_eVA=np.ones((1, 3)))
+
+    monkeypatch.setattr("maceexttool.calculator.init", lambda **kwargs: rec_init(**kwargs))
+
+    standalone.run(["-s", "mp", "--dispersion", "--head", "mh0", str(extinp)])
+
+    # defaults for mp: float32 if not provided
+    assert calls.get("default_dtype") == "float32"
+    assert calls.get("dispersion") is True
+    assert calls.get("head") == "mh0"
+
+    engrad = Path(str(extinp).replace(".extinp.tmp", ".engrad")).with_suffix(".engrad")
+    energy, grad = read_engrad(engrad)
+    assert pytest.approx(2.0 * EV_TO_EH, rel=1e-8) == energy
+    # gradient per component should be FORCE_TO_GRAD
+    assert len(grad) == 3
+    for g in grad:
+        assert pytest.approx(FORCE_TO_GRAD, rel=1e-8) == g
+
+
+def test_suite_synonyms_are_normalized(tmp_path, monkeypatch):
+    from maceexttool import standalone
+
+    extinp = write_extinp(tmp_path, "w", ["H"], [(0, 0, 0)])
+
+    seen = {}
+
+    def check_suite(**kwargs):
+        seen["suite"] = kwargs.get("suite")
+        return DummyCalc(energy_eV=0.0, forces_eVA=np.zeros((1, 3)))
+
+    monkeypatch.setattr("maceexttool.calculator.init", lambda **kwargs: check_suite(**kwargs))
+    standalone.run(["-s", "mace-omol", str(extinp)])
+    assert seen.get("suite") == "omol"
+
+
+def test_server_route_with_dummy_calc(monkeypatch):
+    import json
+    from maceexttool import server
+
+    server._suite = "omol"
+    server._model = None
+    server._default_dtype = "float64"
+    server._device = ""
+    server._dispersion = False
+    server._head = None
+    server.calculators.clear()
+
+    monkeypatch.setattr(
+        "maceexttool.calculator.init",
+        lambda **kwargs: DummyCalc(energy_eV=3.0, forces_eVA=np.zeros((2, 3))),
+    )
+
+    client = server.app.test_client()
+    payload = {
+        "atom_types": ["H", "H"],
+        "coordinates": [[0, 0, 0], [0, 0, 0.74]],
+        "charge": 0,
+        "mult": 1,
+        "nthreads": 1,
+    }
+    resp = client.post("/calculate", json=payload)
+    assert resp.status_code == 200
+    data = resp.get_json()
+    assert pytest.approx(3.0 * EV_TO_EH, rel=1e-8) == data["energy"]
+    assert all(abs(g) < 1e-15 for g in data["gradient"])  # zero forces
+
+
+def test_client_writes_engrad_via_stubbed_requests(tmp_path, monkeypatch):
+    from maceexttool import client, server
+
+    # Prepare ORCA input
+    extinp = write_extinp(tmp_path, "h2c", ["H", "H"], [(0, 0, 0), (0, 0, 0.74)])
+
+    # stub requests.post to route to Flask test client
+    flask_client = server.app.test_client()
+    def post_stub(url, json=None, **kwargs):  # noqa: A002
+        # ignore url, directly call app
+        resp = flask_client.post("/calculate", json=json)
+        # mimic requests.Response subset
+        class R:
+            def __init__(self, resp):
+                self._resp = resp
+                self.status_code = resp.status_code
+            def raise_for_status(self):
+                if not (200 <= self.status_code < 300):
+                    raise RuntimeError("HTTP error")
+            def json(self):
+                return self._resp.get_json()
+        return R(resp)
+
+    # route server to a dummy calc
+    server.calculators.clear()
+    monkeypatch.setattr(
+        "maceexttool.calculator.init",
+        lambda **kwargs: DummyCalc(energy_eV=4.0, forces_eVA=np.zeros((2, 3))),
+    )
+    monkeypatch.setattr("maceexttool.client.requests.post", post_stub)
+
+    client.run([str(extinp)])
+
+    engrad = Path(str(extinp).replace(".extinp.tmp", ".engrad")).with_suffix(".engrad")
+    energy, grad = read_engrad(engrad)
+    assert pytest.approx(4.0 * EV_TO_EH, rel=1e-8) == energy
+    assert all(abs(g) < 1e-15 for g in grad)
diff --git a/mace/tests/test_mace_integration.py b/mace/tests/test_mace_integration.py
new file mode 100644
index 0000000..0c7d808
--- /dev/null
+++ b/mace/tests/test_mace_integration.py
@@ -0,0 +1,108 @@
+import os
+import socket
+import subprocess
+import sys
+import time
+from pathlib import Path
+
+import pytest
+
+
+def _free_port():
+    with socket.socket(socket.AF_INET, socket.SOCK_STREAM) as s:
+        s.bind(("", 0))
+        return s.getsockname()[1]
+
+
+def _write_extinp(tmp: Path, name: str, xyz_content: str, charge=0, mult=1, ncores=1, dograd=1):
+    xyz_path = tmp / f"{name}_EXT.xyz"
+    xyz_path.write_text(xyz_content)
+    ext = tmp / f"{name}_EXT.extinp.tmp"
+    ext.write_text("\n".join([
+        str(xyz_path),
+        str(charge),
+        str(mult),
+        str(ncores),
+        str(dograd),
+    ]) + "\n")
+    return ext
+
+
+def test_integration_standalone_cli(tmp_path, monkeypatch):
+    # Prepare simple H2 in XYZ
+    xyz = """2
+H2
+H 0 0 0
+H 0 0 0.75
+"""
+    ext = _write_extinp(tmp_path, "h2_cli", xyz)
+
+    env = os.environ.copy()
+    src_path = Path(__file__).resolve().parents[1] / "src"
+    mace_repo = Path(__file__).resolve().parents[3] / "mace"
+    env["PYTHONPATH"] = os.pathsep.join([str(src_path), str(mace_repo), env.get("PYTHONPATH", "")])
+    # call entry module instead of venv shell script
+    cmd = [sys.executable, "-m", "maceexttool.standalone", "-s", "omol", "-m", "extra_large", "--device", "cpu", "--default-dtype", "float64", str(ext)]
+    cp = subprocess.run(cmd, cwd=tmp_path, env=env, capture_output=True, text=True, timeout=600)
+    assert cp.returncode == 0, cp.stderr
+
+    engrad = Path(str(ext).replace(".extinp.tmp", ".engrad")).with_suffix(".engrad")
+    assert engrad.exists()
+    # sanity: energy is written, gradient lines exist
+    out = engrad.read_text()
+    assert "Total energy" in out
+
+
+def test_integration_server_client_cli(tmp_path):
+    # simple water molecule
+    xyz = """3
+H2O
+O 0.0 0.0 0.0
+H 0.0 0.0 0.96
+H 0.0 0.75 -0.24
+"""
+    ext = _write_extinp(tmp_path, "h2o_cli", xyz)
+
+    env = os.environ.copy()
+    src_path = Path(__file__).resolve().parents[1] / "src"
+    mace_repo = Path(__file__).resolve().parents[3] / "mace"
+    env["PYTHONPATH"] = os.pathsep.join([str(src_path), str(mace_repo), env.get("PYTHONPATH", "")])
+
+    port = _free_port()
+    bind = f"127.0.0.1:{port}"
+
+    # Start server
+    server_cmd = [sys.executable, "-m", "maceexttool.server", "-s", "omol", "-m", "extra_large", "--device", "cpu", "-b", bind]
+    server = subprocess.Popen(server_cmd, cwd=tmp_path, env=env, stdout=subprocess.PIPE, stderr=subprocess.STDOUT, text=True)
+
+    # Wait for port to accept connections
+    ready = False
+    t0 = time.time()
+    while time.time() - t0 < 60:
+        with socket.socket(socket.AF_INET, socket.SOCK_STREAM) as sock:
+            sock.settimeout(0.5)
+            try:
+                sock.connect(("127.0.0.1", port))
+                ready = True
+                break
+            except OSError:
+                time.sleep(0.1)
+                continue
+    assert ready, "Server did not start in time"
+
+    try:
+        # Run client
+        client_cmd = [sys.executable, "-m", "maceexttool.client", "-b", bind, str(ext)]
+        cp = subprocess.run(client_cmd, cwd=tmp_path, env=env, capture_output=True, text=True, timeout=600)
+        assert cp.returncode == 0, cp.stderr
+
+        engrad = Path(str(ext).replace(".extinp.tmp", ".engrad")).with_suffix(".engrad")
+        assert engrad.exists()
+        out = engrad.read_text()
+        assert "Total energy" in out
+    finally:
+        server.terminate()
+        try:
+            server.wait(timeout=5)
+        except subprocess.TimeoutExpired:
+            server.kill()
diff --git a/maceclient.sh b/maceclient.sh
new file mode 100755
index 0000000..ad3789d
--- /dev/null
+++ b/maceclient.sh
@@ -0,0 +1,19 @@
+#!/bin/bash
+
+SCRIPT_PATH="$(dirname -- "${BASH_SOURCE[0]}")"
+src="${SCRIPT_PATH}/mace"
+venv="$src/.venv"
+
+need_setup=0
+if [ ! -d "$venv" ]; then
+  need_setup=1
+elif [ ! -x "$venv/bin/maceclient" ]; then
+  need_setup=1
+fi
+
+if [ $need_setup -eq 1 ]; then
+  "$src"/install.sh
+fi
+
+source "$venv"/bin/activate
+maceclient "$@"
diff --git a/maceserver.sh b/maceserver.sh
new file mode 100755
index 0000000..a124cc9
--- /dev/null
+++ b/maceserver.sh
@@ -0,0 +1,21 @@
+#!/bin/bash
+
+SCRIPT_PATH="$(dirname -- "${BASH_SOURCE[0]}")"
+src="${SCRIPT_PATH}/mace"
+venv="$src/.venv"
+
+need_setup=0
+if [ ! -d "$venv" ]; then
+  need_setup=1
+elif [ ! -x "$venv/bin/maceserver" ]; then
+  need_setup=1
+fi
+
+if [ $need_setup -eq 1 ]; then
+  "$src"/install.sh
+fi
+
+source "$venv"/bin/activate
+maceserver "$@" &
+PID=$!
+echo "MACESERVER_PID: $PID"

From 5b57022da888ee231e4024c0ed2736fa52ca70cc Mon Sep 17 00:00:00 2001
From: Ilyes Batatia <48651863+ilyes319@users.noreply.github.com>
Date: Thu, 20 Nov 2025 15:50:07 +0000
Subject: [PATCH 2/6] add tests

---
 .gitignore                                |   6 ++
 mace/test/.gitignore                      |  16 +++++
 mace/test/H2O_goat_extclient.property.txt |   3 +
 mace/test/HF.engrad                       |  17 -----
 mace/test/HF_orca_ext.bibtex              |  84 ++++++++++++++++++++++
 mace/test/HF_orca_ext.gbw                 | Bin 0 -> 981072 bytes
 mace/test/HF_orca_ext.opt                 | Bin 0 -> 564 bytes
 mace/test/HF_orca_ext.property.txt        |  83 +++++++++++++++++++++
 mace/test/HF_orca_extclient.bibtex        |  84 ++++++++++++++++++++++
 mace/test/HF_orca_extclient.gbw           | Bin 0 -> 981072 bytes
 mace/test/HF_orca_extclient.opt           | Bin 0 -> 564 bytes
 mace/test/HF_orca_extclient.property.txt  |  83 +++++++++++++++++++++
 mace/test/run_tests.sh                    |  46 +++++++-----
 13 files changed, 388 insertions(+), 34 deletions(-)
 create mode 100644 mace/test/.gitignore
 create mode 100644 mace/test/H2O_goat_extclient.property.txt
 delete mode 100644 mace/test/HF.engrad
 create mode 100644 mace/test/HF_orca_ext.bibtex
 create mode 100644 mace/test/HF_orca_ext.gbw
 create mode 100644 mace/test/HF_orca_ext.opt
 create mode 100644 mace/test/HF_orca_ext.property.txt
 create mode 100644 mace/test/HF_orca_extclient.bibtex
 create mode 100644 mace/test/HF_orca_extclient.gbw
 create mode 100644 mace/test/HF_orca_extclient.opt
 create mode 100644 mace/test/HF_orca_extclient.property.txt

diff --git a/.gitignore b/.gitignore
index 82f9275..80307c0 100644
--- a/.gitignore
+++ b/.gitignore
@@ -160,3 +160,9 @@ cython_debug/
 #  and can be added to the global gitignore or merged into this file.  For a more nuclear
 #  option (not recommended) you can uncomment the following to ignore the entire idea folder.
 #.idea/
+*.bas4
+*.bas2
+*.bas3
+*.bas5
+*.bas0
+*.bas1
diff --git a/mace/test/.gitignore b/mace/test/.gitignore
new file mode 100644
index 0000000..4bf3485
--- /dev/null
+++ b/mace/test/.gitignore
@@ -0,0 +1,16 @@
+# Cache folder for test artifacts
+.cache/
+
+# ORCA + wrapper outputs
+*.out
+*.serverout
+*.lastext
+*.engrad
+*.extinp.tmp
+*.tmp
+pid.txt
+s.out
+
+# Generated XYZ files from ORCA (tracked inputs remain tracked)
+*.xyz
+
diff --git a/mace/test/H2O_goat_extclient.property.txt b/mace/test/H2O_goat_extclient.property.txt
new file mode 100644
index 0000000..59459a9
--- /dev/null
+++ b/mace/test/H2O_goat_extclient.property.txt
@@ -0,0 +1,3 @@
+*************************************************
+******************* ORCA 6.1.0 ******************
+*************************************************
diff --git a/mace/test/HF.engrad b/mace/test/HF.engrad
deleted file mode 100644
index daeb669..0000000
--- a/mace/test/HF.engrad
+++ /dev/null
@@ -1,17 +0,0 @@
-#
-# Number of atoms
-#
-2
-#
-# Total energy [Eh]
-#
--1.004614677992e+02
-#
-# Gradient [Eh/Bohr] A1X, A1Y, A1Z, A2X, ...
-#
--0.000000000000e+00
--0.000000000000e+00
- 2.938162452069e-02
--0.000000000000e+00
--0.000000000000e+00
--2.938162452069e-02
diff --git a/mace/test/HF_orca_ext.bibtex b/mace/test/HF_orca_ext.bibtex
new file mode 100644
index 0000000..1f5378c
--- /dev/null
+++ b/mace/test/HF_orca_ext.bibtex
@@ -0,0 +1,84 @@
+@article{RN269,
+author = {Neese,F.},
+title = {Software update: the ORCA program system, version 6.0},
+journal = {WIRES Comput. Molec. Sci.},
+volume = {15},
+number = {1},
+pages = {e70019},
+DOI = {10.1002/wcms.7019},
+year = {2025},
+type = {journal Article}
+}
+
+@article{RN232,
+author = {Neese,F.},
+title = {The SHARK Integral Generation and Digestion System},
+journal = {J. Comp. Chem.},
+volume = {44},
+number = {3},
+pages = {381},
+DOI = {10.1002/jcc.26942},
+year = {2022},
+type = {journal Article}
+}
+
+@article{RN95,
+author = {Neese,F.},
+title = {The ORCA program system},
+journal = {WIRES Comput. Molec. Sci.},
+volume = {2},
+number = {1},
+pages = {73-78},
+DOI = {10.1002/wcms.81},
+year = {2012},
+type = {journal Article}
+}
+
+@article{RN157,
+author = {Neese,F.},
+title = {Software update: the ORCA program system, version 4.0},
+journal = {WIRES Comput. Molec. Sci.},
+volume = {8},
+number = {1},
+pages = {1-6},
+DOI = {10.1002/wcms.1327},
+year = {2018},
+type = {journal Article}
+}
+
+@article{RN204,
+author = {Neese,F. and Wennmohs,F. and Becker,U. and Riplinger,C.},
+title = {The ORCA quantum chemistry program package},
+journal = {J. Chem. Phys.},
+volume = {152},
+number = {22},
+pages = {224108},
+DOI = {10.1063/5.0004608},
+year = {2020},
+type = {journal Article}
+}
+
+@article{RN231,
+author = {Neese,F.},
+title = {Software update: The ORCA program system—Version 5.0},
+journal = {WIRES Comput. Molec. Sci.},
+volume = {12},
+number = {1},
+pages = {e1606},
+DOI = {10.1002/wcms.1606},
+year = {2022},
+type = {journal Article}
+}
+
+@article{RN24,
+author = {Neese,F.},
+title = {Approximate second-order SCF convergence for spin unrestricted wavefunctions},
+journal = {Chem. Phys. Lett.},
+volume = {325},
+number = {1-3},
+pages = {93-98},
+DOI = {10.1016/s0009-2614(00)00662-x},
+year = {2000},
+type = {journal Article}
+}
+
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diff --git a/mace/test/HF_orca_ext.opt b/mace/test/HF_orca_ext.opt
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diff --git a/mace/test/HF_orca_ext.property.txt b/mace/test/HF_orca_ext.property.txt
new file mode 100644
index 0000000..70b1294
--- /dev/null
+++ b/mace/test/HF_orca_ext.property.txt
@@ -0,0 +1,83 @@
+*************************************************
+******************* ORCA 6.1.0 ******************
+*************************************************
+$Calculation_Status
+   &GeometryIndex 0
+   &version [&Type "String"] "6.1.0"
+   &progName [&Type "String"] "orca"
+   &Status [&Type "String"] "NORMAL TERMINATION"
+$End
+$Geometry
+   &GeometryIndex 1
+   &NAtoms [&Type "Integer"] 2
+   &NCorelessECP [&Type "Integer"] 0
+   &NGhostAtoms [&Type "Integer"] 0
+   &CartesianCoordinates [&Type "Coordinates", &Dim(2,4), &Units "Bohr"] 
+              H      0.000000000000    0.000000000000    0.000000000000
+              F      0.000000000000    0.000000000000    1.700753520529
+$End
+$Single_Point_Data
+   &GeometryIndex 1
+   &FinalEnergy [&Type "Double"]      -1.0046146779919999e+02  "Final single point energy"
+   &Converged [&Type "Boolean"] true
+$End
+$Geometry
+   &GeometryIndex 2
+   &NAtoms [&Type "Integer"] 2
+   &NCorelessECP [&Type "Integer"] 0
+   &NGhostAtoms [&Type "Integer"] 0
+   &CartesianCoordinates [&Type "Coordinates", &Dim(2,4), &Units "Bohr"] 
+              H      0.000000000000    0.000000000000   -0.024335017042
+              F      0.000000000000    0.000000000000    1.725088537571
+$End
+$Single_Point_Data
+   &GeometryIndex 2
+   &FinalEnergy [&Type "Double"]      -1.0046209305660000e+02  "Final single point energy"
+   &Converged [&Type "Boolean"] true
+$End
+$Geometry
+   &GeometryIndex 3
+   &NAtoms [&Type "Integer"] 2
+   &NCorelessECP [&Type "Integer"] 0
+   &NGhostAtoms [&Type "Integer"] 0
+   &CartesianCoordinates [&Type "Coordinates", &Dim(2,4), &Units "Bohr"] 
+              H      0.000000000000    0.000000000000   -0.022329656513
+              F      0.000000000000    0.000000000000    1.723083177042
+$End
+$Single_Point_Data
+   &GeometryIndex 3
+   &FinalEnergy [&Type "Double"]      -1.0046209882930000e+02  "Final single point energy"
+   &Converged [&Type "Boolean"] true
+$End
+$Geometry
+   &GeometryIndex 4
+   &NAtoms [&Type "Integer"] 2
+   &NCorelessECP [&Type "Integer"] 0
+   &NGhostAtoms [&Type "Integer"] 0
+   &CartesianCoordinates [&Type "Coordinates", &Dim(2,4), &Units "Bohr"] 
+              H      0.000000000000    0.000000000000   -0.022135144768
+              F      0.000000000000    0.000000000000    1.722888665297
+$End
+$Single_Point_Data
+   &GeometryIndex 4
+   &FinalEnergy [&Type "Double"]      -1.0046209887430000e+02  "Final single point energy"
+   &Converged [&Type "Boolean"] true
+$End
+$Calculation_Info
+   &GeometryIndex 4
+   &Mult [&Type "Integer"] 1
+   &Charge [&Type "Integer"] 0
+   &NumOfAtoms [&Type "Integer"] 2
+   &NumOfElectrons [&Type "Integer"] 0
+   &NumOfBasisFuncts [&Type "Integer"] 0
+   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
+   &NumOfAuxJBasisFuncts [&Type "Integer"] 0
+   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
+   &NumOfCABSBasisFuncts [&Type "Integer"] 0
+$End
+$Calculation_Timings
+   &GeometryIndex 4
+   &GSTEP [&Type "Double"]       3.9419999999994321e-03
+   &EXT [&Type "Double"]       9.4839280000000006e+00
+   &SUM [&Type "Double"]       9.4878699999999991e+00
+$End
diff --git a/mace/test/HF_orca_extclient.bibtex b/mace/test/HF_orca_extclient.bibtex
new file mode 100644
index 0000000..1f5378c
--- /dev/null
+++ b/mace/test/HF_orca_extclient.bibtex
@@ -0,0 +1,84 @@
+@article{RN269,
+author = {Neese,F.},
+title = {Software update: the ORCA program system, version 6.0},
+journal = {WIRES Comput. Molec. Sci.},
+volume = {15},
+number = {1},
+pages = {e70019},
+DOI = {10.1002/wcms.7019},
+year = {2025},
+type = {journal Article}
+}
+
+@article{RN232,
+author = {Neese,F.},
+title = {The SHARK Integral Generation and Digestion System},
+journal = {J. Comp. Chem.},
+volume = {44},
+number = {3},
+pages = {381},
+DOI = {10.1002/jcc.26942},
+year = {2022},
+type = {journal Article}
+}
+
+@article{RN95,
+author = {Neese,F.},
+title = {The ORCA program system},
+journal = {WIRES Comput. Molec. Sci.},
+volume = {2},
+number = {1},
+pages = {73-78},
+DOI = {10.1002/wcms.81},
+year = {2012},
+type = {journal Article}
+}
+
+@article{RN157,
+author = {Neese,F.},
+title = {Software update: the ORCA program system, version 4.0},
+journal = {WIRES Comput. Molec. Sci.},
+volume = {8},
+number = {1},
+pages = {1-6},
+DOI = {10.1002/wcms.1327},
+year = {2018},
+type = {journal Article}
+}
+
+@article{RN204,
+author = {Neese,F. and Wennmohs,F. and Becker,U. and Riplinger,C.},
+title = {The ORCA quantum chemistry program package},
+journal = {J. Chem. Phys.},
+volume = {152},
+number = {22},
+pages = {224108},
+DOI = {10.1063/5.0004608},
+year = {2020},
+type = {journal Article}
+}
+
+@article{RN231,
+author = {Neese,F.},
+title = {Software update: The ORCA program system—Version 5.0},
+journal = {WIRES Comput. Molec. Sci.},
+volume = {12},
+number = {1},
+pages = {e1606},
+DOI = {10.1002/wcms.1606},
+year = {2022},
+type = {journal Article}
+}
+
+@article{RN24,
+author = {Neese,F.},
+title = {Approximate second-order SCF convergence for spin unrestricted wavefunctions},
+journal = {Chem. Phys. Lett.},
+volume = {325},
+number = {1-3},
+pages = {93-98},
+DOI = {10.1016/s0009-2614(00)00662-x},
+year = {2000},
+type = {journal Article}
+}
+
diff --git a/mace/test/HF_orca_extclient.gbw b/mace/test/HF_orca_extclient.gbw
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literal 0
HcmV?d00001

diff --git a/mace/test/HF_orca_extclient.opt b/mace/test/HF_orca_extclient.opt
new file mode 100644
index 0000000000000000000000000000000000000000..3ece88af011bcab619d046b76ac24833dda52f0b
GIT binary patch
literal 564
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K_CvkLzyJWbcx-n7

literal 0
HcmV?d00001

diff --git a/mace/test/HF_orca_extclient.property.txt b/mace/test/HF_orca_extclient.property.txt
new file mode 100644
index 0000000..f6aaf56
--- /dev/null
+++ b/mace/test/HF_orca_extclient.property.txt
@@ -0,0 +1,83 @@
+*************************************************
+******************* ORCA 6.1.0 ******************
+*************************************************
+$Calculation_Status
+   &GeometryIndex 0
+   &version [&Type "String"] "6.1.0"
+   &progName [&Type "String"] "orca"
+   &Status [&Type "String"] "NORMAL TERMINATION"
+$End
+$Geometry
+   &GeometryIndex 1
+   &NAtoms [&Type "Integer"] 2
+   &NCorelessECP [&Type "Integer"] 0
+   &NGhostAtoms [&Type "Integer"] 0
+   &CartesianCoordinates [&Type "Coordinates", &Dim(2,4), &Units "Bohr"] 
+              H      0.000000000000    0.000000000000    0.000000000000
+              F      0.000000000000    0.000000000000    1.700753520529
+$End
+$Single_Point_Data
+   &GeometryIndex 1
+   &FinalEnergy [&Type "Double"]      -1.0046146779919999e+02  "Final single point energy"
+   &Converged [&Type "Boolean"] true
+$End
+$Geometry
+   &GeometryIndex 2
+   &NAtoms [&Type "Integer"] 2
+   &NCorelessECP [&Type "Integer"] 0
+   &NGhostAtoms [&Type "Integer"] 0
+   &CartesianCoordinates [&Type "Coordinates", &Dim(2,4), &Units "Bohr"] 
+              H      0.000000000000    0.000000000000   -0.024335017042
+              F      0.000000000000    0.000000000000    1.725088537571
+$End
+$Single_Point_Data
+   &GeometryIndex 2
+   &FinalEnergy [&Type "Double"]      -1.0046209305660000e+02  "Final single point energy"
+   &Converged [&Type "Boolean"] true
+$End
+$Geometry
+   &GeometryIndex 3
+   &NAtoms [&Type "Integer"] 2
+   &NCorelessECP [&Type "Integer"] 0
+   &NGhostAtoms [&Type "Integer"] 0
+   &CartesianCoordinates [&Type "Coordinates", &Dim(2,4), &Units "Bohr"] 
+              H      0.000000000000    0.000000000000   -0.022329656513
+              F      0.000000000000    0.000000000000    1.723083177042
+$End
+$Single_Point_Data
+   &GeometryIndex 3
+   &FinalEnergy [&Type "Double"]      -1.0046209882930000e+02  "Final single point energy"
+   &Converged [&Type "Boolean"] true
+$End
+$Geometry
+   &GeometryIndex 4
+   &NAtoms [&Type "Integer"] 2
+   &NCorelessECP [&Type "Integer"] 0
+   &NGhostAtoms [&Type "Integer"] 0
+   &CartesianCoordinates [&Type "Coordinates", &Dim(2,4), &Units "Bohr"] 
+              H      0.000000000000    0.000000000000   -0.022135144768
+              F      0.000000000000    0.000000000000    1.722888665297
+$End
+$Single_Point_Data
+   &GeometryIndex 4
+   &FinalEnergy [&Type "Double"]      -1.0046209887430000e+02  "Final single point energy"
+   &Converged [&Type "Boolean"] true
+$End
+$Calculation_Info
+   &GeometryIndex 4
+   &Mult [&Type "Integer"] 1
+   &Charge [&Type "Integer"] 0
+   &NumOfAtoms [&Type "Integer"] 2
+   &NumOfElectrons [&Type "Integer"] 0
+   &NumOfBasisFuncts [&Type "Integer"] 0
+   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
+   &NumOfAuxJBasisFuncts [&Type "Integer"] 0
+   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
+   &NumOfCABSBasisFuncts [&Type "Integer"] 0
+$End
+$Calculation_Timings
+   &GeometryIndex 4
+   &GSTEP [&Type "Double"]       2.4739999999999901e-03
+   &EXT [&Type "Double"]       1.1125980000000000e+00
+   &SUM [&Type "Double"]       1.1150720000000001e+00
+$End
diff --git a/mace/test/run_tests.sh b/mace/test/run_tests.sh
index 609ee37..6d10fca 100755
--- a/mace/test/run_tests.sh
+++ b/mace/test/run_tests.sh
@@ -1,20 +1,33 @@
 #!/bin/bash
 
+# Output directory for artifacts (can override with OUTDIR=/path)
+OUTDIR="${OUTDIR:-.cache}"
+mkdir -p "$OUTDIR"
+
 # Direct execution of standalone wrapper script
 echo "These tests might take a few minutes."
 echo "To check the progress, please see the respective outputs."
-cmd="../../mace.sh HF_exttool.inp > HF_exttool.out"
+cmd="../../mace.sh HF_exttool.inp > \"$OUTDIR\"/HF_exttool.out"
 echo "Test command: ${cmd}"
 eval $cmd
+mv -f ./*.engrad "$OUTDIR" 2>/dev/null || true
 
 # Check if ORCA is available; if not, skip ORCA-based tests
-if ! command -v orca >/dev/null 2>&1 ; then
-  echo "ORCA not found in PATH. Skipping ORCA-based tests (orca_ext, client, GOAT)."
+ORCA_CMD=""
+if [ -n "${ORCA:-}" ] && [ -x "${ORCA}" ]; then
+  ORCA_CMD="${ORCA}"
+elif command -v orca >/dev/null 2>&1 ; then
+  ORCA_CMD="$(command -v orca)"
+fi
+
+# Check if ORCA is available; if not, skip ORCA-based tests
+if [ -z "$ORCA_CMD" ]; then
+  echo "ORCA not found. Set ORCA env var or add to PATH. Skipping ORCA-based tests (orca_ext, client, GOAT)."
   exit 0
 fi
 
 # Execution of standalone wrapper script via ORCA optimization
-cmd="$(which orca) HF_orca_ext.inp > HF_orca_ext.out"
+cmd="\"$ORCA_CMD\" HF_orca_ext.inp > \"$OUTDIR\"/HF_orca_ext.out"
 echo "Test command: ${cmd}"
 eval $cmd
 
@@ -27,18 +40,18 @@ killserver(){
 }
 trap "killserver; exit" INT TERM EXIT
 # - start the server
-sf=HF_orca_extclient.serverout
-cmd="../../maceserver.sh > $sf 2>&1 &"
+sf="$OUTDIR/HF_orca_extclient.serverout"
+cmd="../../maceserver.sh > \"$sf\" 2>&1 &"
 echo "Starting server: ${cmd}"
 eval $cmd
 # - initialize the output file
-of=HF_orca_extclient.out
-> $of
+of="$OUTDIR/HF_orca_extclient.out"
+> "$of"
 # - wait for the server to start
 WAITED=0
-while [ -z "$(grep -E "Serving|Running on" $sf)" ]; do echo "Waiting for server" >> $of; sleep 1s; WAITED=$((WAITED+1)); if [ $WAITED -gt 30 ]; then echo "Timeout waiting for server" >> $of; break; fi; done
+while [ -z "$(grep -E "Serving|Running on" "$sf")" ]; do echo "Waiting for server" >> "$of"; sleep 1s; WAITED=$((WAITED+1)); if [ $WAITED -gt 30 ]; then echo "Timeout waiting for server" >> "$of"; break; fi; done
 # - start the ORCA job
-cmd="$(which orca) HF_orca_extclient.inp >> $of"
+cmd="\"$ORCA_CMD\" HF_orca_extclient.inp >> \"$of\""
 echo "Test command: ${cmd}"
 eval $cmd
 
@@ -47,18 +60,17 @@ killall maceserver || true
 
 # Parallel server/client GOAT test
 # - start the server (4 threads)
-sf=H2O_goat_extclient.serverout
-cmd="../../maceserver.sh -n 4 > $sf 2>&1 &"
+sf="$OUTDIR/H2O_goat_extclient.serverout"
+cmd="../../maceserver.sh -n 4 > \"$sf\" 2>&1 &"
 echo "Starting server: ${cmd}"
 eval $cmd
 # - initialize the output file
-of=H2O_goat_extclient.out
-> $of
+of="$OUTDIR/H2O_goat_extclient.out"
+> "$of"
 # - wait for the server to start
 WAITED=0
-while [ -z "$(grep -E "Serving|Running on" $sf)" ]; do echo "Waiting for server" >> $of; sleep 1s; WAITED=$((WAITED+1)); if [ $WAITED -gt 30 ]; then echo "Timeout waiting for server" >> $of; break; fi; done
+while [ -z "$(grep -E "Serving|Running on" "$sf")" ]; do echo "Waiting for server" >> "$of"; sleep 1s; WAITED=$((WAITED+1)); if [ $WAITED -gt 30 ]; then echo "Timeout waiting for server" >> "$of"; break; fi; done
 # - start the ORCA job
-cmd="$(which orca) H2O_goat_extclient.inp >> $of"
+cmd="\"$ORCA_CMD\" H2O_goat_extclient.inp >> \"$of\""
 echo "Test command: ${cmd}"
 eval $cmd
-

From d0f9c4e85aac8a00999093b804630a2794f33846 Mon Sep 17 00:00:00 2001
From: Ilyes Batatia <48651863+ilyes319@users.noreply.github.com>
Date: Thu, 20 Nov 2025 15:54:13 +0000
Subject: [PATCH 3/6] add examples

---
 examples/README.md                           | 49 ++++++++++++++++++++
 examples/goat_water_mace_omol_server.inp     | 11 +++++
 examples/goat_water_mace_omol_standalone.inp | 11 +++++
 3 files changed, 71 insertions(+)
 create mode 100644 examples/README.md
 create mode 100644 examples/goat_water_mace_omol_server.inp
 create mode 100644 examples/goat_water_mace_omol_standalone.inp

diff --git a/examples/README.md b/examples/README.md
new file mode 100644
index 0000000..b707b1c
--- /dev/null
+++ b/examples/README.md
@@ -0,0 +1,49 @@
+# MACE GOAT Examples (Custom Model)
+
+This folder shows how to run ORCA's global optimization tool (GOAT) using the MACE wrapper with a custom model file.
+
+Two variants are provided:
+- Server–client (recommended for many external calls): `goat_water_mace_omol_server.inp`
+- Standalone (simpler, slower for many calls): `goat_water_mace_omol_standalone.inp`
+
+Replace `/abs/path/to/your/MACE-omol-custom.model` with your actual model file path before running.
+
+## Server–Client (recommended)
+
+1) Start the MACE server in another terminal with your custom model:
+
+```
+../maceserver.sh \
+  -s omol \
+  -m /abs/path/to/your/MACE-omol-custom.model \
+  --default-dtype float64 \
+  --device cpu \
+  -n 4 \
+  -b 127.0.0.1:8888
+```
+
+2) Run ORCA on the provided input:
+
+```
+orca goat_water_mace_omol_server.inp > goat_water_mace_omol_server.out
+```
+
+- The input references `../maceclient.sh` and points it to the server via `Ext_Params "-b 127.0.0.1:8888"`.
+- This example uses `pal1` to avoid requiring MPI. If you have MPI, you can change to `pal4`.
+
+## Standalone (simple, no server)
+
+Run ORCA on the standalone input:
+
+```
+orca goat_water_mace_omol_standalone.inp > goat_water_mace_omol_standalone.out
+```
+
+- The input references `../mace.sh` and passes the suite and custom model via `Ext_Params`.
+- Recommended flags for optimization: `--default-dtype float64` and `--device cpu`.
+
+Notes
+- Ensure ORCA is available on your PATH (or call it via absolute path).
+- Use absolute paths for the custom model so ORCA can find it regardless of working directory.
+- For Materials Project models (mp), change `-s omol` to `-s mp` and add flags like `--dispersion` or `--head mh0` as needed.
+
diff --git a/examples/goat_water_mace_omol_server.inp b/examples/goat_water_mace_omol_server.inp
new file mode 100644
index 0000000..e728ce8
--- /dev/null
+++ b/examples/goat_water_mace_omol_server.inp
@@ -0,0 +1,11 @@
+! extopt goat pal1
+%method
+  progext "../maceclient.sh"
+  ext_params "-b 127.0.0.1:8888"
+end
+*xyz 0 1
+  O  0.000000  0.000000  0.000000
+  H  0.000000  0.000000  0.960000
+  H  0.000000  0.750000 -0.240000
+*
+
diff --git a/examples/goat_water_mace_omol_standalone.inp b/examples/goat_water_mace_omol_standalone.inp
new file mode 100644
index 0000000..4f1f8cb
--- /dev/null
+++ b/examples/goat_water_mace_omol_standalone.inp
@@ -0,0 +1,11 @@
+! extopt goat pal1
+%method
+  progext "../mace.sh"
+  ext_params "-s omol -m /abs/path/to/your/MACE-omol-custom.model --default-dtype float64 --device cpu"
+end
+*xyz 0 1
+  O  0.000000  0.000000  0.000000
+  H  0.000000  0.000000  0.960000
+  H  0.000000  0.750000 -0.240000
+*
+

From 380a2d8db1747d34773218cc415c999ea3ea0ca5 Mon Sep 17 00:00:00 2001
From: Ilyes Batatia <48651863+ilyes319@users.noreply.github.com>
Date: Thu, 20 Nov 2025 15:58:55 +0000
Subject: [PATCH 4/6] move example

---
 {examples => mace/examples}/README.md                       | 6 +++---
 {examples => mace/examples}/goat_water_mace_omol_server.inp | 2 +-
 .../examples}/goat_water_mace_omol_standalone.inp           | 2 +-
 3 files changed, 5 insertions(+), 5 deletions(-)
 rename {examples => mace/examples}/README.md (86%)
 rename {examples => mace/examples}/goat_water_mace_omol_server.inp (84%)
 rename {examples => mace/examples}/goat_water_mace_omol_standalone.inp (90%)

diff --git a/examples/README.md b/mace/examples/README.md
similarity index 86%
rename from examples/README.md
rename to mace/examples/README.md
index b707b1c..3dac847 100644
--- a/examples/README.md
+++ b/mace/examples/README.md
@@ -13,7 +13,7 @@ Replace `/abs/path/to/your/MACE-omol-custom.model` with your actual model file p
 1) Start the MACE server in another terminal with your custom model:
 
 ```
-../maceserver.sh \
+../../maceserver.sh \
   -s omol \
   -m /abs/path/to/your/MACE-omol-custom.model \
   --default-dtype float64 \
@@ -28,7 +28,7 @@ Replace `/abs/path/to/your/MACE-omol-custom.model` with your actual model file p
 orca goat_water_mace_omol_server.inp > goat_water_mace_omol_server.out
 ```
 
-- The input references `../maceclient.sh` and points it to the server via `Ext_Params "-b 127.0.0.1:8888"`.
+- The input references `../../maceclient.sh` and points it to the server via `Ext_Params "-b 127.0.0.1:8888"`.
 - This example uses `pal1` to avoid requiring MPI. If you have MPI, you can change to `pal4`.
 
 ## Standalone (simple, no server)
@@ -39,7 +39,7 @@ Run ORCA on the standalone input:
 orca goat_water_mace_omol_standalone.inp > goat_water_mace_omol_standalone.out
 ```
 
-- The input references `../mace.sh` and passes the suite and custom model via `Ext_Params`.
+- The input references `../../mace.sh` and passes the suite and custom model via `Ext_Params`.
 - Recommended flags for optimization: `--default-dtype float64` and `--device cpu`.
 
 Notes
diff --git a/examples/goat_water_mace_omol_server.inp b/mace/examples/goat_water_mace_omol_server.inp
similarity index 84%
rename from examples/goat_water_mace_omol_server.inp
rename to mace/examples/goat_water_mace_omol_server.inp
index e728ce8..546f032 100644
--- a/examples/goat_water_mace_omol_server.inp
+++ b/mace/examples/goat_water_mace_omol_server.inp
@@ -1,6 +1,6 @@
 ! extopt goat pal1
 %method
-  progext "../maceclient.sh"
+  progext "../../maceclient.sh"
   ext_params "-b 127.0.0.1:8888"
 end
 *xyz 0 1
diff --git a/examples/goat_water_mace_omol_standalone.inp b/mace/examples/goat_water_mace_omol_standalone.inp
similarity index 90%
rename from examples/goat_water_mace_omol_standalone.inp
rename to mace/examples/goat_water_mace_omol_standalone.inp
index 4f1f8cb..febc6fa 100644
--- a/examples/goat_water_mace_omol_standalone.inp
+++ b/mace/examples/goat_water_mace_omol_standalone.inp
@@ -1,6 +1,6 @@
 ! extopt goat pal1
 %method
-  progext "../mace.sh"
+  progext "../../mace.sh"
   ext_params "-s omol -m /abs/path/to/your/MACE-omol-custom.model --default-dtype float64 --device cpu"
 end
 *xyz 0 1

From a34fe4b5e26ea403ddb012d3b96bbd60ba1ee68c Mon Sep 17 00:00:00 2001
From: Ilyes Batatia <48651863+ilyes319@users.noreply.github.com>
Date: Tue, 2 Dec 2025 13:35:06 +0000
Subject: [PATCH 5/6] Delete mace/test/s.out

---
 mace/test/s.out | 5 -----
 1 file changed, 5 deletions(-)
 delete mode 100644 mace/test/s.out

diff --git a/mace/test/s.out b/mace/test/s.out
deleted file mode 100644
index 92a9125..0000000
--- a/mace/test/s.out
+++ /dev/null
@@ -1,5 +0,0 @@
-MACESERVER_PID: 25381
-INFO:waitress:Serving on http://127.0.0.1:64207/Users/Lilyes/Documents/GitHub/orca-external-tools/mace/.venv/lib/python3.12/site-packages/e3nn/o3/_wigner.py:10: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.
-  _Jd, _W3j_flat, _W3j_indices = torch.load(os.path.join(os.path.dirname(__file__), 'constants.pt'))
-/Users/Lilyes/Documents/GitHub/orca-external-tools/mace/.venv/lib/python3.12/site-packages/mace/calculators/mace.py:197: UserWarning: Environment variable TORCH_FORCE_NO_WEIGHTS_ONLY_LOAD detected, since the`weights_only` argument was not explicitly passed to `torch.load`, forcing weights_only=False.
-  torch.load(f=model_path, map_location=device)

From d7fae7f3dcb91d22148dbe23d3798a1271aeb09c Mon Sep 17 00:00:00 2001
From: Ilyes Batatia <48651863+ilyes319@users.noreply.github.com>
Date: Tue, 2 Dec 2025 13:46:12 +0000
Subject: [PATCH 6/6] remoe cache test files

---
 mace/test/HF_orca_ext.gbw | Bin 981072 -> 0 bytes
 mace/test/pid.txt         |   1 -
 2 files changed, 1 deletion(-)
 delete mode 100644 mace/test/HF_orca_ext.gbw
 delete mode 100644 mace/test/pid.txt

diff --git a/mace/test/HF_orca_ext.gbw b/mace/test/HF_orca_ext.gbw
deleted file mode 100644
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diff --git a/mace/test/pid.txt b/mace/test/pid.txt
deleted file mode 100644
index 3a0fbc2..0000000
--- a/mace/test/pid.txt
+++ /dev/null
@@ -1 +0,0 @@
-25378